Results 51 to 60 of about 615,797 (257)
CLRe: A Synergistic Dual‐Engine Framework for One‐Step Retrosynthesis Prediction
Advanced Science, EarlyView.CLRe uses a contrastive difficulty score to order pretrained seq2seq fine‐tuning for retrosynthesis. Reaction embeddings define the ranking score, and a cumulative easy‐to‐hard schedule expands from the easiest subset to the full training set while earlier examples remain active.
Tianhao Su +5 more
wiley +1 more source
Advanced Science, EarlyView.Non‐canonical amino acids (ncAAs) enhance peptide therapeutics but remain difficult to model computationally. SinCAA, a similarity‐enhanced pretraining framework, jointly optimizes contrastive learning guided by a novel conformational similarity metric with masked node reconstruction, capturing both functional relationships and chemical identity of ...
Chencheng Xu +8 more
wiley +1 more source
A SURVEY INTUITIONISTIC FUZZY GRAPH [PDF]
Fiabilitate şi Durabilitate, 2018 I will begin with the presentation of the basic definitions required for the development of this survey- graph. Rosenfeld [5] first introduced the concept of fuzzy graphs. After that fuzzy graph theory becomes a vast research area. The first definition
Iuliana Carmen BĂRBĂCIORU +1 more
doaj
Chinese Journal of Mechanical Engineering, 2021 Isomorphism detection is fundamental to the synthesis and innovative design of kinematic chains (KCs). The detection can be performed accurately by using the similarity of KCs.
Liang Sun +4 more
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Subgroup Graphs of Finite Groups
International Journal of Applied Sciences and Smart Technologies, 2021 Let G be a fnite group with the set of subgroups of G denoted by S(G), then the subgroup graphs of G denoted by T(G) is a graph which set of vertices is S(G) such that two vertices H, K in S(G) (H not equal to K) are adjacent if either H is a subgroup of
Ojonugwa Ejima +2 more
doaj +1 more source
Graph Pattern Matching: From Intractable to Polynomial Time [PDF]
, 2010 Graph pattern matching is typically defined in terms of sub-graph isomorphism, which makes it an np-complete problem. Moreover, it requires bijective functions, which are often too restrictive to characterize patterns in emerging applications. We propose
Li, Jianzhong +5 more
core
Graph fibrations, graph isomorphism, and PageRank [PDF]
RAIRO - Theoretical Informatics and Applications, 2006 Summary: PageRank is a ranking method that assigns scores to web pages using the limit distribution of a random walk on the web graph. A fibration of graphs is a morphism that is a local isomorphism of in-neighbourhoods, much in the same way a covering projection is a local isomorphism of neighbourhoods.
P. Boldi +3 more
openaire +2 more sources
Advanced Science, EarlyView.A dianionic ligand designed to encourage metal‐phosphine coordination—bis((3,5‐dimethylphenyl)amidomethyl)tertbutylphosphine (ArBiAMPtBu)—was employed in the synthesis of paramagnetic complexes of Ce, Nd, Np, and Pu, producing MI(ArBiAMPtBu)(thf)3.
Novan A. G. Gray +9 more
wiley +1 more source
On Graphs Isomorphic with Their Conduction Graph
Match Communications in Mathematical and in Computer ChemistryConduction graphs are defined here in order to elucidate at a glance the often complicated conduction behaviour of molecular graphs as ballistic molecular conductors. The graph $G^{\mathrm C}$ describes all possible conducting devices associated with a given base graph $G$ within the context of the Source-and-Sink-Potential model of ballistic ...
Birkinshaw, Aidan +3 more
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Advanced Intelligent Discovery, EarlyView.This research demonstrates that the combination of domain knowledge–based multiple regression, multi‐objective Bayesian optimization, and generative models is a suitable prediction tool for candidates of high refractive index polymers, even with the constraints in the model trained on limited data. The experimental validation can reproduce the proposed
Takuya Yokoo +3 more
wiley +1 more source